3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one

C15H16N4O5 — CID 136599253

IUPAC3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCC1(O)C(n2cc3ccc(=O)nc4c3c2N=CN4)OC(CO)[C@H]1O
InChIInChI=1S/C15H16N4O5/c1-15(23)11(22)8(5-20)24-14(15)19-4-7-2-3-9(21)18-12-10(7)13(19)17-6-16-12/h2-4,6,8,11,14,20,22-23H,5H2,1H3,(H,16,17,18,21)/t8?,11-,14?,15?/m1/s1
InChIKeyQAZZLRZTXARWGZ-KCHZWKCASA-N
MW332.32 g/mol
LogP-0.52
Rot. Bonds2

About 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one

3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (PubChem CID 136599253) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one.

Molecular Properties

Compound Name3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
PubChem CID136599253
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCC1(O)C(n2cc3ccc(=O)nc4c3c2N=CN4)OC(CO)[C@H]1O
InChIInChI=1S/C15H16N4O5/c1-15(23)11(22)8(5-20)24-14(15)19-4-7-2-3-9(21)18-12-10(7)13(19)17-6-16-12/h2-4,6,8,11,14,20,22-23H,5H2,1H3,(H,16,17,18,21)/t8?,11-,14?,15?/m1/s1
InChIKeyQAZZLRZTXARWGZ-KCHZWKCASA-N
XLogP-0.52
TPSA129.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one with MolForge

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Related Compounds

3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaene-12-carboxamide
CID 135451476
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraene-6,10-dione
CID 135501018
3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 135477941
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl acetate
CID 158510802
[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 135879989
[[(2R,3R,4R,5R)-5-(12-fluoro-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451486
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 11573151
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl hexanoate
CID 157327737
CID 140732651
CID 140732651
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135435775
[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 136505118
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[12-(methylamino)-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451483

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The IUPAC name of 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (CID 136599253) is 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one.
What is the SMILES notation for 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The canonical SMILES for 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one is CC1(O)C(n2cc3ccc(=O)nc4c3c2N=CN4)OC(CO)[C@H]1O.
What is the InChIKey of 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The InChIKey is QAZZLRZTXARWGZ-KCHZWKCASA-N. The full InChI is InChI=1S/C15H16N4O5/c1-15(23)11(22)8(5-20)24-14(15)19-4-7-2-3-9(21)18-12-10(7)13(19)17-6-16-12/h2-4,6,8,11,14,20,22-23H,5H2,1H3,(H,16,17,18,21)/t8?,11-,14?,15?/m1/s1.
What are the key properties of 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one has a molecular weight of 332.32 g/mol, XLogP of -0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one is sourced from PubChem (CID 136599253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).